3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid

C22H24N4O4 — CID 67877386

IUPAC3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid
SMILESNN=Cc1ccc(NC(=O)C2CCC2C(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H24N4O4/c23-24-13-14-6-8-16(9-7-14)25-21(29)17-10-11-18(17)22(30)26-19(12-20(27)28)15-4-2-1-3-5-15/h1-9,13,17-19H,10-12,23H2,(H,25,29)(H,26,30)(H,27,28)
InChIKeyWGVLXHSVDRMXKN-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.28
Rot. Bonds8

About 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid

3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid (PubChem CID 67877386) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid
PubChem CID67877386
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid
SMILESNN=Cc1ccc(NC(=O)C2CCC2C(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H24N4O4/c23-24-13-14-6-8-16(9-7-14)25-21(29)17-10-11-18(17)22(30)26-19(12-20(27)28)15-4-2-1-3-5-15/h1-9,13,17-19H,10-12,23H2,(H,25,29)(H,26,30)(H,27,28)
InChIKeyWGVLXHSVDRMXKN-UHFFFAOYSA-N
XLogP2.28
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate
CID 67877425
2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 67807699
(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 142666742
(3R)-3-[[(1S,2R)-2-ethoxycyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 125145333
(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid
CID 70061469
3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid
CID 70210728
3-[(5-oxopyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 24690464
(3S)-3-[[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 97310726
2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 107862038
3-[(4-methylpiperidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 115867052
3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512412
3-[[2-[3-ethyl-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 70246788

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid (CID 67877386) is 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid is NN=Cc1ccc(NC(=O)C2CCC2C(=O)NC(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is WGVLXHSVDRMXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c23-24-13-14-6-8-16(9-7-14)25-21(29)17-10-11-18(17)22(30)26-19(12-20(27)28)15-4-2-1-3-5-15/h1-9,13,17-19H,10-12,23H2,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid?
3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 408.46 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67877386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).